5-[(1,1-Dioxido-1-benzothiophen-3-yl)sulfanyl]-3-phenyl-1,3,4-thiadiazole-2(3H)-thione | C16H10N2O2S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0L74
FormulaC16H10N2O2S4
IUPAC InChI Key
VBBHQSTUMGFKBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10N2O2S4/c19-24(20)10-13(12-8-4-5-9-14(12)24)22-15-17-18(16(21)23-15)11-6-2-1-3-7-11/h1-10H
IUPAC Name
5-[(1,1-dioxo-1-benzothiophen-3-yl)sulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
Common Name5-[(1,1-Dioxido-1-benzothiophen-3-yl)sulfanyl]-3-phenyl-1,3,4-thiadiazole-2(3H)-thione
Canonical SMILES (Daylight)
c1cccc(c1)n1c(=S)sc(SC2=CS(=O)(=O)c3c2cccc3)n1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299653
ChemSpider ID21626298
ChEMBL ID 3416308
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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